(3'aR,8'aS,9'S,9'aS)-1'-methyl-3'-oxo-N,N-di(propan-2-yl)spiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-9'-carboxamide

C22H33NO5 — CID 58712722

IUPAC(3'aR,8'aS,9'S,9'aS)-1'-methyl-3'-oxo-N,N-di(propan-2-yl)spiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-9'-carboxamide
SMILESCC1OC(=O)[C@@H]2C=C3CC4(CC[C@H]3[C@H](C(=O)N(C(C)C)C(C)C)[C@H]12)OCCO4
InChIInChI=1S/C22H33NO5/c1-12(2)23(13(3)4)20(24)19-16-6-7-22(26-8-9-27-22)11-15(16)10-17-18(19)14(5)28-21(17)25/h10,12-14,16-19H,6-9,11H2,1-5H3/t14?,16-,17-,18-,19+/m1/s1
InChIKeyAMPPZFUGOKZUKA-CYCWSIQASA-N
MW391.51 g/mol
LogP2.91
Rot. Bonds3

About (3'aR,8'aS,9'S,9'aS)-1'-methyl-3'-oxo-N,N-di(propan-2-yl)spiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-9'-carboxamide

(3'aR,8'aS,9'S,9'aS)-1'-methyl-3'-oxo-N,N-di(propan-2-yl)spiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-9'-carboxamide (PubChem CID 58712722) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is (3'aR,8'aS,9'S,9'aS)-1'-methyl-3'-oxo-N,N-di(propan-2-yl)spiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-9'-carboxamide.

Molecular Properties

Compound Name(3'aR,8'aS,9'S,9'aS)-1'-methyl-3'-oxo-N,N-di(propan-2-yl)spiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-9'-carboxamide
PubChem CID58712722
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name(3'aR,8'aS,9'S,9'aS)-1'-methyl-3'-oxo-N,N-di(propan-2-yl)spiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-9'-carboxamide
SMILESCC1OC(=O)[C@@H]2C=C3CC4(CC[C@H]3[C@H](C(=O)N(C(C)C)C(C)C)[C@H]12)OCCO4
InChIInChI=1S/C22H33NO5/c1-12(2)23(13(3)4)20(24)19-16-6-7-22(26-8-9-27-22)11-15(16)10-17-18(19)14(5)28-21(17)25/h10,12-14,16-19H,6-9,11H2,1-5H3/t14?,16-,17-,18-,19+/m1/s1
InChIKeyAMPPZFUGOKZUKA-CYCWSIQASA-N
XLogP2.91
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3'aR,8'aS,9'S,9'aS)-1'-methyl-3'-oxo-N,N-di(propan-2-yl)spiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-9'-carboxamide?
The IUPAC name of (3'aR,8'aS,9'S,9'aS)-1'-methyl-3'-oxo-N,N-di(propan-2-yl)spiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-9'-carboxamide (CID 58712722) is (3'aR,8'aS,9'S,9'aS)-1'-methyl-3'-oxo-N,N-di(propan-2-yl)spiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-9'-carboxamide.
What is the SMILES notation for (3'aR,8'aS,9'S,9'aS)-1'-methyl-3'-oxo-N,N-di(propan-2-yl)spiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-9'-carboxamide?
The canonical SMILES for (3'aR,8'aS,9'S,9'aS)-1'-methyl-3'-oxo-N,N-di(propan-2-yl)spiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-9'-carboxamide is CC1OC(=O)[C@@H]2C=C3CC4(CC[C@H]3[C@H](C(=O)N(C(C)C)C(C)C)[C@H]12)OCCO4.
What is the InChIKey of (3'aR,8'aS,9'S,9'aS)-1'-methyl-3'-oxo-N,N-di(propan-2-yl)spiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-9'-carboxamide?
The InChIKey is AMPPZFUGOKZUKA-CYCWSIQASA-N. The full InChI is InChI=1S/C22H33NO5/c1-12(2)23(13(3)4)20(24)19-16-6-7-22(26-8-9-27-22)11-15(16)10-17-18(19)14(5)28-21(17)25/h10,12-14,16-19H,6-9,11H2,1-5H3/t14?,16-,17-,18-,19+/m1/s1.
What are the key properties of (3'aR,8'aS,9'S,9'aS)-1'-methyl-3'-oxo-N,N-di(propan-2-yl)spiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-9'-carboxamide?
(3'aR,8'aS,9'S,9'aS)-1'-methyl-3'-oxo-N,N-di(propan-2-yl)spiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-9'-carboxamide has a molecular weight of 391.51 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,8'aS,9'S,9'aS)-1'-methyl-3'-oxo-N,N-di(propan-2-yl)spiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-9'-carboxamide is sourced from PubChem (CID 58712722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).